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PUBCHEM-ZINC00399949

 MMsINC code: MMs02675334
Type: Neutral
Formula: C12H16O5
SMILES:   o1c(C)c(C(OCC)=O)c(C(OCC)=O)c1C
InChI:   InChI=1/C12H16O5/c1-5-15-11(13)9-7(3)17-8(4)10(9)12(14)16-6-2/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.255 g/mol  logS: -3.02819  SlogP: 2.24984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111716  Sterimol/B1: 2.26802  Sterimol/B2: 2.29373  Sterimol/B3: 4.38173
  Sterimol/B4: 8.29441  Sterimol/L: 10.818 
 
 Surface and Volume Properties
  Accessible surface: 501.725  Positive charged surface: 309.323  Negative charged surface: 192.402  Volume: 232
  Hydrophobic surface: 380.963  Hydrophilic surface: 120.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.